[(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate

C13H18O4 — CID 102396267

IUPAC[(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)C)C2=C(CCC2=O)O1
InChIInChI=1S/C13H18O4/c1-7(2)9-6-12(16-8(3)14)17-11-5-4-10(15)13(9)11/h7,9,12H,4-6H2,1-3H3/t9-,12-/m0/s1
InChIKeyQMXVORWSJWPZAI-CABZTGNLSA-N
MW238.28 g/mol
LogP2.19
Rot. Bonds2

About [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate

[(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate (PubChem CID 102396267) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
PubChem CID102396267
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(C)C)C2=C(CCC2=O)O1
InChIInChI=1S/C13H18O4/c1-7(2)9-6-12(16-8(3)14)17-11-5-4-10(15)13(9)11/h7,9,12H,4-6H2,1-3H3/t9-,12-/m0/s1
InChIKeyQMXVORWSJWPZAI-CABZTGNLSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate with MolForge

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Related Compounds

6,6-Dimethyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 13528642
2-Ethoxy-6,6-dimethyl-2,3,6,7-tetrahydro-1-benzofuran-4(5h)-one
CID 102239197
4a-Ethoxy-3,6,7,9,9a,10-hexahydrocyclopenta[b]cyclopenta[5,6]pyrano[3,2-e]pyran-1,8(2H,4aH)-dione
CID 360973
(2S,3R)-2-ethoxy-6,6-dimethyl-3-(trifluoromethyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 101761119
2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-8-one
CID 10954121
(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
CID 10910445
2-butoxy-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12849129
(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate
CID 14085766
(6,6-Dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-yl) acetate
CID 15500978
2-(2-methylpropoxy)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 20534718
4-Methyl-5-oxo-2,3,3a,4,6,7,8,9a-octahydrofuro[2,3-b]chromene-7-carboxylic acid
CID 21342030
2-Ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112676

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
The IUPAC name of [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate (CID 102396267) is [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
The canonical SMILES for [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(C)C)C2=C(CCC2=O)O1.
What is the InChIKey of [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
The InChIKey is QMXVORWSJWPZAI-CABZTGNLSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)9-6-12(16-8(3)14)17-11-5-4-10(15)13(9)11/h7,9,12H,4-6H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
[(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate has a molecular weight of 238.28 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5-oxo-4-propan-2-yl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate is sourced from PubChem (CID 102396267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).